Magnetic properties of phthalocyanine-based organometallic nanowire

Using first principles calculations, we investigate the electronic and magnetic properties of transition metal phthalocyanine (M-Pc, M = Cr, Mn, Co, Ni, Cu, and Zn) nanowire (M-PcNW). Our calculations show that Ni-PcNW and Zn-PcNW are nonmagnetic, while Cr-PcNW and Cu-PcNW are antiferromagnetic with small energy difference and Co-PcNW show paramagnetic due to their long spin coherence length. Most importantly, we predicate that Mn-PcNW frameworks display long-ranged ferromagnetic spin ordering, offering strong spin polarization around Fermi level. Moreover, Mn-PcNW frameworks are half-metals, which make Mn-PcNW frameworks ideal candidates for spintronic devices. These results may shed light on further experimental studies on molecular spintronics.